不同桥联二噻吩低带隙给受体共聚物的电子结构和光物理性质的理论研究

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (4): 920.

不同桥联二噻吩低带隙给受体共聚物的电子结构和光物理性质的理论研究

段雨爱^1,²,耿允²,李海斌²,杨国春²,吴水星²,郝立柱³,廖奕^1,2,苏忠民²

1. 首都师范大学化学系, 北京 100048;
2. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;
3. 东北师范大学数学与统计学院, 应用统计教育部重点实验室, 长春 130024

收稿日期:2010-09-07 修回日期:2010-12-17 出版日期:2011-04-10 发布日期:2011-03-09
通讯作者: 廖奕,苏忠民 E-mail:liaoy271@nenu.edu.cn;zmsu@nenu.edu.cn
基金资助:
国家自然科学基金(批准号: 20903020, 20703008)、“长江学者和创新团队发展计划”项目(批准号: IRT0714)和国家“九七三”计划项目(批准号: 2009CB623605)资助.

Theoretical Study on Electronic Structure and Photophysical Properties of Low Band Gap Dithiophene Copolymer with Different Bridging Atoms

DUAN Yu-Ai^1,2, GENG Yun², LI Hai-Bin², YANG Guo-Chun², WU Shui-Xing², HAO Li-Zhu³, LIAO Yi^1,2*, SU Zhong-Min^2*

1. College of Chemistry, Capital Normal University, Beijing 100048, China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
3. Key Laboratory for Applied Statistics, Ministry of Education, Faculty of Mathematics, Northeast Normal University, Changchun 130024, China

Received:2010-09-07 Revised:2010-12-17 Online:2011-04-10 Published:2011-03-09
Contact: LIAO Yi*,SU Zhong-Min E-mail:liaoy271@nenu.edu.cn;zmsu@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 20903020, 20703008)、“长江学者和创新团队发展计划”项目(批准号: IRT0714)和国家“九七三”计划项目(批准号: 2009CB623605)资助.

摘要/Abstract

摘要： 本文主要是通过分析吸收光谱性质来区分用于体异质结聚合物太阳能电池的两种不同桥联低带隙给受体共聚物PCPDTBT和PSBTBTS的激发态特征，进而通过分析电荷转移态（CT）特征来区分二者实现电荷分离的难易程度. 利用密度泛函理论(DFT/TD-DFT)B3LYP和CAM-B3LYP方法计算PSBTBT和PCPDTBT(n=1~4)的电子结构和光谱性质. 结果表明，从吸收光谱来看，PSBTBT与PCPDTBT的光谱相似，与太阳光谱的匹配能力相当. 而激子解离能表明二者的电荷转移态（CT）电荷分离的难易程度也相当. 然而用Si原子取代C原子后，C-Si键长明显长于C-C键长，降低了噻吩环和烷基链间的空间位阻，从而可能有利于其结晶度的提高，更加有利于载流子的传输，因此从理论上说明PSBTBT也可能具备高效太阳能电池给体材料的潜质.

关键词: 二噻吩, 低带隙, 太阳能电池, 光物理性质, 密度泛函理论

Abstract: The excited state characteristics of two low band gap donor-accepter copolymers with different bridging atoms used in bulk heterojunction solar cells were analyzed through their absorption spectra. The charge transfer state (CT) features were investigated to distinguish their abilities of charge separations. The electronic structures and spectral properties of PSBTBT and PCPDTBT (n = 1 ~ 4) have been investigated based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The results show that the absorption spectrum of PSBTBT is similar to that of PCPDTBT and they have similar abilities to match with the solar spectra. Meanwhile, their capabilities of charge separations for the charge transfer state (CT) are similar to each other in terms of exciton binding energy. However, when the carbon atom was replaced by the silicon atom in the main chain of the conjugated polymer, the C-Si bond is significantly longer than the C-C bond, which reduces the steric hindrance between the alkyl groups and the thiophene ring. Thus this replacement may be beneficial to the improvement of the crystallinity and increment of the carrier transport ability. These results indicate that PSBTBT may be a promising polymer material for application in polymer solar cells.

Key words: Dithiophene, Low band gap, Solar cells, Photophysical properties, Density functional theory

中图分类号:

O641

TrendMD:

段雨爱耿允李海斌杨国春吴水星郝立柱廖奕苏忠民. 不同桥联二噻吩低带隙给受体共聚物的电子结构和光物理性质的理论研究. 高等学校化学学报, 2011, 32(4): 920.

DUAN Yu-Ai, GENG Yun, LI Hai-Bin, YANG Guo-Chun, WU Shui-Xing, HAO Li-Zhu, LIAO Yi*, SU Zhong-Min*. Theoretical Study on Electronic Structure and Photophysical Properties of Low Band Gap Dithiophene Copolymer with Different Bridging Atoms. Chem. J. Chinese Universities, 2011, 32(4): 920.

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